iterations/neb0_image02_iter183_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:01:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.726- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.551 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.556 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.678 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463889020 0.254034710 0.490690730
0.529019690 0.486133700 0.369783660
0.318901350 0.361172340 0.692061470
0.267312340 0.614957910 0.601974780
0.328440440 0.239631280 0.581983700
0.586199110 0.344319730 0.429829700
0.250735700 0.507332180 0.726482330
0.551453810 0.649252570 0.361797500
0.337939490 0.111002550 0.656227260
0.209300760 0.241691610 0.491982080
0.646610150 0.266396630 0.318762190
0.684197410 0.373297770 0.538456780
0.103792470 0.491183980 0.742062490
0.317843560 0.556490400 0.850090850
0.424198450 0.714407980 0.318691860
0.659768570 0.681199670 0.264424120
0.590077820 0.701983360 0.496723080
0.340405950 0.678029560 0.599033550
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46388902 0.25403471 0.49069073
0.52901969 0.48613370 0.36978366
0.31890135 0.36117234 0.69206147
0.26731234 0.61495791 0.60197478
0.32844044 0.23963128 0.58198370
0.58619911 0.34431973 0.42982970
0.25073570 0.50733218 0.72648233
0.55145381 0.64925257 0.36179750
0.33793949 0.11100255 0.65622726
0.20930076 0.24169161 0.49198208
0.64661015 0.26639663 0.31876219
0.68419741 0.37329777 0.53845678
0.10379247 0.49118398 0.74206249
0.31784356 0.55649040 0.85009085
0.42419845 0.71440798 0.31869186
0.65976857 0.68119967 0.26442412
0.59007782 0.70198336 0.49672308
0.34040595 0.67802956 0.59903355
position of ions in cartesian coordinates (Angst):
4.63889020 2.54034710 4.90690730
5.29019690 4.86133700 3.69783660
3.18901350 3.61172340 6.92061470
2.67312340 6.14957910 6.01974780
3.28440440 2.39631280 5.81983700
5.86199110 3.44319730 4.29829700
2.50735700 5.07332180 7.26482330
5.51453810 6.49252570 3.61797500
3.37939490 1.11002550 6.56227260
2.09300760 2.41691610 4.91982080
6.46610150 2.66396630 3.18762190
6.84197410 3.73297770 5.38456780
1.03792470 4.91183980 7.42062490
3.17843560 5.56490400 8.50090850
4.24198450 7.14407980 3.18691860
6.59768570 6.81199670 2.64424120
5.90077820 7.01983360 4.96723080
3.40405950 6.78029560 5.99033550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666784E+03 (-0.1429446E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2652.97250395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81671079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00353889
eigenvalues EBANDS = -271.08704520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.67842829 eV
energy without entropy = 366.67488940 energy(sigma->0) = 366.67724866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648937E+03 (-0.3535684E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2652.97250395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81671079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00969889
eigenvalues EBANDS = -635.98689937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78473413 eV
energy without entropy = 1.77503524 energy(sigma->0) = 1.78150117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9763495E+02 (-0.9730250E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2652.97250395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81671079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020879
eigenvalues EBANDS = -733.63235770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85021430 eV
energy without entropy = -95.87042309 energy(sigma->0) = -95.85695057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4377675E+01 (-0.4367888E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2652.97250395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81671079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737308
eigenvalues EBANDS = -738.01719666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22788897 eV
energy without entropy = -100.25526205 energy(sigma->0) = -100.23701333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8441562E-01 (-0.8439015E-01)
number of electron 50.0000076 magnetization
augmentation part 2.6738478 magnetization
Broyden mixing:
rms(total) = 0.22199E+01 rms(broyden)= 0.22189E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2652.97250395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81671079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02695669
eigenvalues EBANDS = -738.10119588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31230459 eV
energy without entropy = -100.33926127 energy(sigma->0) = -100.32129015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8642082E+01 (-0.3112366E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1098806 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2756.17820411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58924343
PAW double counting = 3100.29422090 -3038.71068135
entropy T*S EENTRO = 0.02320037
eigenvalues EBANDS = -631.51606293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67022273 eV
energy without entropy = -91.69342310 energy(sigma->0) = -91.67795618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8097197E+00 (-0.1838272E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0219949 magnetization
Broyden mixing:
rms(total) = 0.48456E+00 rms(broyden)= 0.48449E+00
rms(prec ) = 0.59108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.1454 1.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2782.28665044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67109912
PAW double counting = 4720.20240608 -4658.72634155
entropy T*S EENTRO = 0.02171123
eigenvalues EBANDS = -606.57078842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86050301 eV
energy without entropy = -90.88221424 energy(sigma->0) = -90.86774009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806050E+00 (-0.5517143E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0457516 magnetization
Broyden mixing:
rms(total) = 0.17010E+00 rms(broyden)= 0.17009E+00
rms(prec ) = 0.23131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2020 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2797.04268594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89411853
PAW double counting = 5421.31463267 -5359.83801769
entropy T*S EENTRO = 0.02079458
eigenvalues EBANDS = -592.65680116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47989804 eV
energy without entropy = -90.50069261 energy(sigma->0) = -90.48682956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8738775E-01 (-0.1374423E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0490111 magnetization
Broyden mixing:
rms(total) = 0.42982E-01 rms(broyden)= 0.42959E-01
rms(prec ) = 0.85456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3955 1.1044 1.1044 1.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2813.18151072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93792666
PAW double counting = 5733.52990145 -5672.10981803
entropy T*S EENTRO = 0.02040818
eigenvalues EBANDS = -577.41747880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39251029 eV
energy without entropy = -90.41291847 energy(sigma->0) = -90.39931302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5509587E-02 (-0.5033390E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0379798 magnetization
Broyden mixing:
rms(total) = 0.33145E-01 rms(broyden)= 0.33130E-01
rms(prec ) = 0.55034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.2566 2.2566 0.9218 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2822.12665144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31717549
PAW double counting = 5770.72094669 -5709.31603396
entropy T*S EENTRO = 0.02004842
eigenvalues EBANDS = -568.83054687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38700070 eV
energy without entropy = -90.40704912 energy(sigma->0) = -90.39368351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3565971E-02 (-0.7873210E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0409770 magnetization
Broyden mixing:
rms(total) = 0.12634E-01 rms(broyden)= 0.12632E-01
rms(prec ) = 0.31816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.6657 1.9790 1.0412 1.1503 1.2218 1.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2822.63869544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24195024
PAW double counting = 5714.29471993 -5652.85483377
entropy T*S EENTRO = 0.02001355
eigenvalues EBANDS = -568.28178215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39056667 eV
energy without entropy = -90.41058023 energy(sigma->0) = -90.39723786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3153135E-02 (-0.7424156E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0451096 magnetization
Broyden mixing:
rms(total) = 0.13947E-01 rms(broyden)= 0.13937E-01
rms(prec ) = 0.24277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.6303 2.6303 0.9663 1.1371 1.1371 1.0453 1.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2825.15900781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31852488
PAW double counting = 5715.14661748 -5653.69438023
entropy T*S EENTRO = 0.01978234
eigenvalues EBANDS = -565.85331744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39371981 eV
energy without entropy = -90.41350215 energy(sigma->0) = -90.40031392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2435319E-02 (-0.2040752E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0430812 magnetization
Broyden mixing:
rms(total) = 0.81964E-02 rms(broyden)= 0.81942E-02
rms(prec ) = 0.15395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
3.3088 2.5235 2.0495 0.9317 1.0874 1.0874 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2826.11149362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31218002
PAW double counting = 5698.41235240 -5636.95849998
entropy T*S EENTRO = 0.01976089
eigenvalues EBANDS = -564.89851579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39615513 eV
energy without entropy = -90.41591601 energy(sigma->0) = -90.40274209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3230419E-02 (-0.1461732E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0416720 magnetization
Broyden mixing:
rms(total) = 0.71296E-02 rms(broyden)= 0.71269E-02
rms(prec ) = 0.10485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
4.2679 2.4285 2.4285 1.1491 1.1491 1.0603 0.8864 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2827.65592192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35375477
PAW double counting = 5709.34235317 -5647.88877973
entropy T*S EENTRO = 0.01964293
eigenvalues EBANDS = -563.39849574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938554 eV
energy without entropy = -90.41902847 energy(sigma->0) = -90.40593319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1859879E-02 (-0.3242117E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0408020 magnetization
Broyden mixing:
rms(total) = 0.55623E-02 rms(broyden)= 0.55615E-02
rms(prec ) = 0.79105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
5.1159 2.6734 2.3665 1.4339 1.0546 1.0546 1.0798 1.0798 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.15601834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36640289
PAW double counting = 5712.31652074 -5650.86511033
entropy T*S EENTRO = 0.01959510
eigenvalues EBANDS = -562.91069645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40124542 eV
energy without entropy = -90.42084053 energy(sigma->0) = -90.40777713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1503728E-02 (-0.1105964E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0432151 magnetization
Broyden mixing:
rms(total) = 0.39869E-02 rms(broyden)= 0.39809E-02
rms(prec ) = 0.54808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
5.8775 2.8145 2.5843 1.7643 1.0170 1.0170 1.1319 1.1319 1.0292 0.9638
0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.01688221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34654471
PAW double counting = 5704.86843418 -5643.41187287
entropy T*S EENTRO = 0.01960152
eigenvalues EBANDS = -563.03663544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40274915 eV
energy without entropy = -90.42235068 energy(sigma->0) = -90.40928299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7255505E-03 (-0.1491621E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0430034 magnetization
Broyden mixing:
rms(total) = 0.29652E-02 rms(broyden)= 0.29651E-02
rms(prec ) = 0.37069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
6.2238 2.9492 2.3556 2.1921 1.0388 1.0388 1.1679 1.1679 1.0014 1.0014
0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.10715200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34810815
PAW double counting = 5707.48795306 -5646.03273975
entropy T*S EENTRO = 0.01961347
eigenvalues EBANDS = -562.94731860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40347470 eV
energy without entropy = -90.42308817 energy(sigma->0) = -90.41001253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3223984E-03 (-0.1038609E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0427700 magnetization
Broyden mixing:
rms(total) = 0.10793E-02 rms(broyden)= 0.10778E-02
rms(prec ) = 0.14650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.0336 3.4745 2.4008 2.4008 1.6156 1.0582 1.0582 1.1837 1.1837 1.0260
1.0260 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.05700349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34430173
PAW double counting = 5708.26388655 -5646.80827999
entropy T*S EENTRO = 0.01959575
eigenvalues EBANDS = -562.99435862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40379710 eV
energy without entropy = -90.42339285 energy(sigma->0) = -90.41032902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1700697E-03 (-0.4648177E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0422406 magnetization
Broyden mixing:
rms(total) = 0.77793E-03 rms(broyden)= 0.77686E-03
rms(prec ) = 0.99424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9275
7.2564 3.9826 2.6256 2.2192 1.6012 1.0609 1.0609 1.1547 1.1547 1.1120
1.1120 0.9674 0.8598 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.10684654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34777578
PAW double counting = 5710.91618039 -5649.46143765
entropy T*S EENTRO = 0.01958069
eigenvalues EBANDS = -562.94728082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40396717 eV
energy without entropy = -90.42354786 energy(sigma->0) = -90.41049407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2766524E-04 (-0.4125473E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0422825 magnetization
Broyden mixing:
rms(total) = 0.62381E-03 rms(broyden)= 0.62374E-03
rms(prec ) = 0.78316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
7.5041 4.0538 2.5606 2.0597 2.0597 1.0772 1.0772 1.2934 1.2934 1.2031
1.2031 1.0055 0.9268 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.09370083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34695137
PAW double counting = 5710.30079416 -5648.84590809
entropy T*S EENTRO = 0.01959411
eigenvalues EBANDS = -562.95978654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40399484 eV
energy without entropy = -90.42358894 energy(sigma->0) = -90.41052620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4775430E-04 (-0.8871616E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0423488 magnetization
Broyden mixing:
rms(total) = 0.39811E-03 rms(broyden)= 0.39795E-03
rms(prec ) = 0.51385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
7.6507 4.3769 2.7654 2.7654 2.1463 1.5487 1.0652 1.0652 1.0459 1.0459
1.0865 1.0865 0.8928 0.8528 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.08013699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34662661
PAW double counting = 5709.11945470 -5647.66448351
entropy T*S EENTRO = 0.01960532
eigenvalues EBANDS = -562.97316968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40404259 eV
energy without entropy = -90.42364791 energy(sigma->0) = -90.41057770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1027165E-04 (-0.4825832E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0424157 magnetization
Broyden mixing:
rms(total) = 0.25735E-03 rms(broyden)= 0.25716E-03
rms(prec ) = 0.32006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.7085 4.7618 2.9023 2.7110 2.1051 1.5860 1.1312 1.1312 1.0494 1.0494
1.1195 1.1195 0.9361 0.9361 0.9132 0.9132 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.07155664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34621179
PAW double counting = 5708.83761209 -5647.38249955
entropy T*S EENTRO = 0.01959673
eigenvalues EBANDS = -562.98147825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40405286 eV
energy without entropy = -90.42364959 energy(sigma->0) = -90.41058510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1636344E-05 (-0.1617610E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0424157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.19290978
-Hartree energ DENC = -2828.07210559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34621266
PAW double counting = 5709.04568471 -5647.59052600
entropy T*S EENTRO = 0.01958847
eigenvalues EBANDS = -562.98096972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40405450 eV
energy without entropy = -90.42364297 energy(sigma->0) = -90.41058399
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6875 2 -79.6870 3 -79.6243 4 -79.6340 5 -93.1030
6 -93.1117 7 -92.9783 8 -92.8418 9 -39.6475 10 -39.6222
11 -39.6391 12 -39.6456 13 -39.5570 14 -39.6348 15 -39.7829
16 -39.7751 17 -39.8318 18 -44.0325
E-fermi : -5.7924 XC(G=0): -2.6682 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1996 2.00000
2 -24.0033 2.00000
3 -23.6612 2.00000
4 -23.3337 2.00000
5 -14.0829 2.00000
6 -13.3694 2.00000
7 -12.6536 2.00000
8 -11.6122 2.00000
9 -10.5539 2.00000
10 -9.7470 2.00000
11 -9.4485 2.00000
12 -9.2857 2.00000
13 -9.0004 2.00000
14 -8.5972 2.00000
15 -8.4572 2.00000
16 -8.1806 2.00000
17 -7.9197 2.00000
18 -7.6350 2.00000
19 -7.1291 2.00000
20 -6.8267 2.00000
21 -6.6954 2.00000
22 -6.5295 2.00000
23 -6.4599 2.00002
24 -6.1485 2.03036
25 -5.9473 1.96652
26 -0.0592 0.00000
27 0.0814 0.00000
28 0.5304 0.00000
29 0.6059 0.00000
30 0.7081 0.00000
31 1.1278 0.00000
32 1.3921 0.00000
33 1.5065 0.00000
34 1.5418 0.00000
35 1.7107 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -24.0039 2.00000
3 -23.6617 2.00000
4 -23.3342 2.00000
5 -14.0831 2.00000
6 -13.3697 2.00000
7 -12.6541 2.00000
8 -11.6125 2.00000
9 -10.5535 2.00000
10 -9.7469 2.00000
11 -9.4510 2.00000
12 -9.2860 2.00000
13 -9.0001 2.00000
14 -8.5978 2.00000
15 -8.4572 2.00000
16 -8.1800 2.00000
17 -7.9205 2.00000
18 -7.6356 2.00000
19 -7.1318 2.00000
20 -6.8280 2.00000
21 -6.6964 2.00000
22 -6.5294 2.00000
23 -6.4632 2.00002
24 -6.1421 2.03295
25 -5.9535 1.98305
26 -0.0014 0.00000
27 0.1374 0.00000
28 0.5414 0.00000
29 0.6469 0.00000
30 0.7570 0.00000
31 0.8792 0.00000
32 1.2681 0.00000
33 1.4234 0.00000
34 1.6400 0.00000
35 1.7086 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2001 2.00000
2 -24.0038 2.00000
3 -23.6617 2.00000
4 -23.3342 2.00000
5 -14.0826 2.00000
6 -13.3695 2.00000
7 -12.6554 2.00000
8 -11.6127 2.00000
9 -10.5512 2.00000
10 -9.7477 2.00000
11 -9.4492 2.00000
12 -9.2882 2.00000
13 -9.0004 2.00000
14 -8.5968 2.00000
15 -8.4588 2.00000
16 -8.1825 2.00000
17 -7.9225 2.00000
18 -7.6339 2.00000
19 -7.1291 2.00000
20 -6.8270 2.00000
21 -6.6968 2.00000
22 -6.5339 2.00000
23 -6.4583 2.00003
24 -6.1492 2.03008
25 -5.9431 1.95451
26 -0.0385 0.00000
27 0.1271 0.00000
28 0.5068 0.00000
29 0.6239 0.00000
30 0.8736 0.00000
31 1.0108 0.00000
32 1.0695 0.00000
33 1.4446 0.00000
34 1.5753 0.00000
35 1.6670 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2000 2.00000
2 -24.0039 2.00000
3 -23.6616 2.00000
4 -23.3341 2.00000
5 -14.0832 2.00000
6 -13.3695 2.00000
7 -12.6541 2.00000
8 -11.6128 2.00000
9 -10.5538 2.00000
10 -9.7477 2.00000
11 -9.4493 2.00000
12 -9.2868 2.00000
13 -8.9999 2.00000
14 -8.5971 2.00000
15 -8.4577 2.00000
16 -8.1817 2.00000
17 -7.9207 2.00000
18 -7.6356 2.00000
19 -7.1309 2.00000
20 -6.8251 2.00000
21 -6.6960 2.00000
22 -6.5296 2.00000
23 -6.4623 2.00002
24 -6.1495 2.02997
25 -5.9481 1.96867
26 -0.0038 0.00000
27 0.1366 0.00000
28 0.5079 0.00000
29 0.6122 0.00000
30 0.7422 0.00000
31 1.0062 0.00000
32 1.2006 0.00000
33 1.4505 0.00000
34 1.5753 0.00000
35 1.6507 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2001 2.00000
2 -24.0038 2.00000
3 -23.6617 2.00000
4 -23.3341 2.00000
5 -14.0827 2.00000
6 -13.3695 2.00000
7 -12.6554 2.00000
8 -11.6125 2.00000
9 -10.5505 2.00000
10 -9.7471 2.00000
11 -9.4513 2.00000
12 -9.2879 2.00000
13 -8.9996 2.00000
14 -8.5969 2.00000
15 -8.4585 2.00000
16 -8.1817 2.00000
17 -7.9228 2.00000
18 -7.6338 2.00000
19 -7.1312 2.00000
20 -6.8274 2.00000
21 -6.6967 2.00000
22 -6.5330 2.00000
23 -6.4606 2.00002
24 -6.1420 2.03299
25 -5.9485 1.96976
26 0.0124 0.00000
27 0.1556 0.00000
28 0.5638 0.00000
29 0.6863 0.00000
30 0.8151 0.00000
31 0.9687 0.00000
32 1.1595 0.00000
33 1.3040 0.00000
34 1.4935 0.00000
35 1.6058 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2001 2.00000
2 -24.0037 2.00000
3 -23.6616 2.00000
4 -23.3342 2.00000
5 -14.0827 2.00000
6 -13.3693 2.00000
7 -12.6555 2.00000
8 -11.6129 2.00000
9 -10.5507 2.00000
10 -9.7478 2.00000
11 -9.4495 2.00000
12 -9.2889 2.00000
13 -8.9992 2.00000
14 -8.5961 2.00000
15 -8.4588 2.00000
16 -8.1831 2.00000
17 -7.9230 2.00000
18 -7.6337 2.00000
19 -7.1303 2.00000
20 -6.8246 2.00000
21 -6.6964 2.00000
22 -6.5333 2.00000
23 -6.4601 2.00002
24 -6.1497 2.02990
25 -5.9430 1.95422
26 -0.0067 0.00000
27 0.1665 0.00000
28 0.5420 0.00000
29 0.6567 0.00000
30 0.8146 0.00000
31 1.0254 0.00000
32 1.1349 0.00000
33 1.2577 0.00000
34 1.5216 0.00000
35 1.6493 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2000 2.00000
2 -24.0038 2.00000
3 -23.6616 2.00000
4 -23.3343 2.00000
5 -14.0832 2.00000
6 -13.3695 2.00000
7 -12.6542 2.00000
8 -11.6126 2.00000
9 -10.5531 2.00000
10 -9.7472 2.00000
11 -9.4513 2.00000
12 -9.2865 2.00000
13 -8.9991 2.00000
14 -8.5968 2.00000
15 -8.4572 2.00000
16 -8.1808 2.00000
17 -7.9208 2.00000
18 -7.6357 2.00000
19 -7.1330 2.00000
20 -6.8257 2.00000
21 -6.6961 2.00000
22 -6.5293 2.00000
23 -6.4647 2.00002
24 -6.1422 2.03292
25 -5.9533 1.98243
26 0.0215 0.00000
27 0.1934 0.00000
28 0.5837 0.00000
29 0.6435 0.00000
30 0.7832 0.00000
31 0.9803 0.00000
32 1.2267 0.00000
33 1.2993 0.00000
34 1.4443 0.00000
35 1.6448 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1996 2.00000
2 -24.0035 2.00000
3 -23.6613 2.00000
4 -23.3338 2.00000
5 -14.0826 2.00000
6 -13.3691 2.00000
7 -12.6553 2.00000
8 -11.6124 2.00000
9 -10.5499 2.00000
10 -9.7471 2.00000
11 -9.4513 2.00000
12 -9.2882 2.00000
13 -8.9982 2.00000
14 -8.5956 2.00000
15 -8.4580 2.00000
16 -8.1818 2.00000
17 -7.9228 2.00000
18 -7.6331 2.00000
19 -7.1318 2.00000
20 -6.8245 2.00000
21 -6.6957 2.00000
22 -6.5324 2.00000
23 -6.4620 2.00002
24 -6.1415 2.03320
25 -5.9479 1.96824
26 0.0441 0.00000
27 0.1941 0.00000
28 0.5427 0.00000
29 0.6683 0.00000
30 0.9121 0.00000
31 1.0856 0.00000
32 1.1317 0.00000
33 1.2983 0.00000
34 1.3979 0.00000
35 1.5789 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.037 -0.015 0.006 0.047 0.018 -0.008
-16.763 20.569 0.047 0.019 -0.008 -0.059 -0.023 0.010
-0.037 0.047 -10.249 0.024 -0.044 12.660 -0.032 0.059
-0.015 0.019 0.024 -10.259 0.068 -0.032 12.673 -0.091
0.006 -0.008 -0.044 0.068 -10.333 0.059 -0.091 12.773
0.047 -0.059 12.660 -0.032 0.059 -15.557 0.042 -0.080
0.018 -0.023 -0.032 12.673 -0.091 0.042 -15.575 0.122
-0.008 0.010 0.059 -0.091 12.773 -0.080 0.122 -15.709
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.128 0.050 -0.020 0.052 0.020 -0.008
0.579 0.140 0.119 0.047 -0.020 0.023 0.009 -0.004
0.128 0.119 2.279 -0.046 0.089 0.284 -0.032 0.061
0.050 0.047 -0.046 2.309 -0.137 -0.032 0.299 -0.093
-0.020 -0.020 0.089 -0.137 2.447 0.061 -0.093 0.399
0.052 0.023 0.284 -0.032 0.061 0.040 -0.009 0.017
0.020 0.009 -0.032 0.299 -0.093 -0.009 0.045 -0.026
-0.008 -0.004 0.061 -0.093 0.399 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.93203 919.69104 -32.56818 -8.54645 -146.88472 -597.96317
Hartree 723.59994 1349.49476 754.98822 -40.03849 -86.47954 -430.13381
E(xc) -204.17954 -203.44154 -204.34379 0.17944 -0.14969 -0.29729
Local -1274.82991 -2821.23240 -1315.85609 61.28610 226.75402 1015.53696
n-local 16.67742 16.55862 16.00050 0.20002 -0.31820 -0.27606
augment 7.27260 6.37468 8.13268 -0.77971 0.33547 0.44902
Kinetic 749.73075 721.78835 762.92086 -12.14672 6.85438 12.46080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1277250 -3.2334300 -3.1927511 0.1541999 0.1117223 -0.2235501
in kB -5.0111701 -5.1805282 -5.1153535 0.2470555 0.1789990 -0.3581668
external PRESSURE = -5.1023506 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.430E+02 0.168E+03 0.503E+02 0.455E+02 -.183E+03 -.562E+02 -.250E+01 0.151E+02 0.594E+01 0.111E-03 -.282E-03 0.416E-03
-.154E+02 -.405E+02 0.128E+03 -.281E+00 0.359E+02 -.138E+03 0.157E+02 0.461E+01 0.104E+02 0.885E-03 0.344E-03 0.356E-03
0.166E+02 0.651E+02 -.159E+03 -.523E+01 -.693E+02 0.175E+03 -.114E+02 0.429E+01 -.151E+02 0.964E-04 -.430E-03 0.223E-03
0.105E+03 -.142E+03 0.511E+02 -.133E+03 0.137E+03 -.742E+02 0.285E+02 0.513E+01 0.231E+02 -.552E-03 0.597E-03 0.326E-05
0.100E+03 0.143E+03 -.215E+01 -.103E+03 -.145E+03 0.194E+01 0.262E+01 0.236E+01 0.223E+00 -.111E-03 -.143E-03 0.384E-03
-.159E+03 0.601E+02 0.320E+02 0.162E+03 -.609E+02 -.320E+02 -.382E+01 0.790E+00 -.345E-01 0.613E-03 -.945E-03 0.472E-03
0.868E+02 -.468E+02 -.141E+03 -.885E+02 0.487E+02 0.143E+03 0.174E+01 -.178E+01 -.251E+01 -.797E-04 0.253E-03 -.182E-03
-.446E+02 -.142E+03 0.474E+02 0.453E+02 0.145E+03 -.476E+02 -.652E+00 -.320E+01 0.192E+00 0.172E-03 0.125E-02 0.118E-04
0.545E+01 0.447E+02 -.233E+02 -.524E+01 -.474E+02 0.249E+02 -.202E+00 0.274E+01 -.159E+01 -.323E-04 -.797E-04 0.533E-04
0.440E+02 0.162E+02 0.266E+02 -.465E+02 -.162E+02 -.285E+02 0.250E+01 -.372E-01 0.190E+01 -.470E-04 -.453E-04 0.623E-04
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.294E+02 -.379E+02 -.129E+01 0.168E+01 0.240E+01 0.592E-04 -.107E-03 -.518E-05
-.441E+02 -.251E+00 -.274E+02 0.462E+02 0.847E+00 0.297E+02 -.206E+01 -.594E+00 -.229E+01 0.629E-04 -.525E-04 0.675E-04
0.488E+02 -.403E+00 -.181E+02 -.519E+02 0.292E-01 0.184E+02 0.316E+01 0.318E+00 -.325E+00 -.526E-04 0.131E-04 0.213E-04
-.950E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.478E+02 -.141E+01 -.102E+01 -.263E+01 -.460E-05 0.562E-04 0.416E-04
0.240E+02 -.289E+02 0.222E+02 -.266E+02 0.302E+02 -.231E+02 0.266E+01 -.136E+01 0.911E+00 0.258E-04 0.117E-03 0.190E-04
-.303E+02 -.197E+02 0.283E+02 0.326E+02 0.204E+02 -.303E+02 -.226E+01 -.669E+00 0.204E+01 -.449E-06 0.103E-03 -.135E-04
-.214E+02 -.285E+02 -.248E+02 0.222E+02 0.295E+02 0.275E+02 -.828E+00 -.107E+01 -.271E+01 -.167E-04 0.105E-03 0.249E-04
-.574E+02 -.777E+02 -.126E-03 0.638E+02 0.833E+02 -.395E+00 -.627E+01 -.562E+01 0.465E+00 -.269E-03 -.118E-03 0.415E-04
-----------------------------------------------------------------------------------------------
-.241E+02 -.217E+02 -.203E+02 -.639E-13 0.711E-13 -.729E-13 0.242E+02 0.217E+02 0.203E+02 0.860E-03 0.641E-03 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63889 2.54035 4.90691 -0.021889 -0.014632 -0.024680
5.29020 4.86134 3.69784 0.017003 0.014847 -0.017522
3.18901 3.61172 6.92061 -0.039105 0.044113 -0.015139
2.67312 6.14958 6.01975 -0.170812 -0.075760 -0.000477
3.28440 2.39631 5.81984 -0.008757 -0.004075 0.006673
5.86199 3.44320 4.29830 -0.037754 0.000298 -0.006816
2.50736 5.07332 7.26482 -0.009069 0.036166 -0.047519
5.51454 6.49253 3.61798 -0.020195 -0.011186 -0.004537
3.37939 1.11003 6.56227 0.005800 0.027684 -0.007458
2.09301 2.41692 4.91982 0.043022 0.016100 0.028198
6.46610 2.66397 3.18762 0.018376 0.001137 0.004281
6.84197 3.73298 5.38457 0.012418 0.002475 -0.005469
1.03792 4.91184 7.42062 0.027337 -0.054694 0.026986
3.17844 5.56490 8.50091 -0.016659 0.009557 -0.017354
4.24198 7.14408 3.18692 0.038290 -0.062669 0.016645
6.59769 6.81200 2.64424 0.008250 0.022132 0.001966
5.90078 7.01983 4.96723 -0.026386 0.003034 -0.008379
3.40406 6.78030 5.99034 0.180131 0.045471 0.070600
-----------------------------------------------------------------------------------
total drift: 0.026713 -0.016554 0.003938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4040544982 eV
energy without entropy= -90.4236429673 energy(sigma->0) = -90.41058399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.670 0.956 0.307 1.934
6 0.670 0.958 0.309 1.937
7 0.674 0.959 0.298 1.931
8 0.686 0.978 0.203 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.685
User time (sec): 159.453
System time (sec): 1.232
Elapsed time (sec): 160.859
Maximum memory used (kb): 889900.
Average memory used (kb): N/A
Minor page faults: 181891
Major page faults: 0
Voluntary context switches: 3167